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aiida-vasp / parsevasp

A general parser for VASP
MIT License
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Remove symmetries #80

Open espenfl opened 2 years ago

espenfl commented 2 years ago

We should consider to remove the parsing of symmetry that is currently implemented in the OUTCAR parser as that is a bit misleading. @atztogo I would like your view on this. Should we just remove everything from the parser and AiiDA-VASP. We will anyway need to update major version of both parsevasp and AiiDA-VASP so it would be a good time to clean this up. Or would you like us to replace it with something a bit more useful?

atztogo commented 2 years ago

I agree, it's definitely misleading. I think number of space group operations is only useful. If this number is equivalent to that obtained from spglib, we can expect to get more symmetry information from spglib using this fast as a check. But avoiding parsing OUTCAR may be more important if possible.

NWRITE=3 gives more detailed space group operations in VASP, but can increase OUTCAR size significantly.

espenfl commented 2 years ago

Okey, then I will remove it except the number of space group operations.